1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

C13H21F2N3O — CID 105107851

IUPAC1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2N3O/c1-9(2)18-12(16-8-17-18)7-11(19)10-3-5-13(14,15)6-4-10/h8-11,19H,3-7H2,1-2H3
InChIKeySHNPCSOTSVVJHT-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.59
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (PubChem CID 105107851) has the molecular formula C13H21F2N3O and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
PubChem CID105107851
Molecular FormulaC13H21F2N3O
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2N3O/c1-9(2)18-12(16-8-17-18)7-11(19)10-3-5-13(14,15)6-4-10/h8-11,19H,3-7H2,1-2H3
InChIKeySHNPCSOTSVVJHT-UHFFFAOYSA-N
XLogP2.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

5-Cyclohexyl-1,1-difluoro-2-methyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
CID 21290931
5-Cyclohexyl-2,2-difluoro-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 54367926
1-Cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
CID 68947402
1-Cyclohexyl-4,5-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
CID 68947405
1-Cyclohexyl-5,5-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
CID 68947406
3-Methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
CID 123330123
1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65600367
1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 65600368
1-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65603935
1-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65603936
1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65604135
1-[(2-Propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65604136

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (CID 105107851) is 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is CC(C)n1ncnc1CC(O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is SHNPCSOTSVVJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O/c1-9(2)18-12(16-8-17-18)7-11(19)10-3-5-13(14,15)6-4-10/h8-11,19H,3-7H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 273.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 105107851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).